benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate

C25H25NO3S — CID 177448728

IUPACbenzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate
SMILESCc1ccc(/S(C[C@@H](O)/C=C/c2ccccc2)=N\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-16-24(17-13-20)30(19-23(27)15-14-21-8-4-2-5-9-21)26-25(28)29-18-22-10-6-3-7-11-22/h2-17,23,27H,18-19H2,1H3/b15-14+/t23-,30?/m0/s1
InChIKeyXGWYMRQOFKBPPC-JCACPIPYSA-N
MW419.55 g/mol
LogP5.57
Rot. Bonds7

About benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate

benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate (PubChem CID 177448728) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate
PubChem CID177448728
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Namebenzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate
SMILESCc1ccc(/S(C[C@@H](O)/C=C/c2ccccc2)=N\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-16-24(17-13-20)30(19-23(27)15-14-21-8-4-2-5-9-21)26-25(28)29-18-22-10-6-3-7-11-22/h2-17,23,27H,18-19H2,1H3/b15-14+/t23-,30?/m0/s1
InChIKeyXGWYMRQOFKBPPC-JCACPIPYSA-N
XLogP5.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
benzyl N-(4-methylphenoxy)carbonyliminocarbamate
CID 140646264
benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
CID 24950005
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
CID 102528633
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
1-amino-4-phenylbut-3-en-2-ol
CID 57176606
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate (CID 177448728) is benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate is Cc1ccc(/S(C[C@@H](O)/C=C/c2ccccc2)=N\C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate?
The InChIKey is XGWYMRQOFKBPPC-JCACPIPYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-20-12-16-24(17-13-20)30(19-23(27)15-14-21-8-4-2-5-9-21)26-25(28)29-18-22-10-6-3-7-11-22/h2-17,23,27H,18-19H2,1H3/b15-14+/t23-,30?/m0/s1.
What are the key properties of benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate?
benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate has a molecular weight of 419.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[[(E,2S)-2-hydroxy-4-phenylbut-3-enyl]-(4-methylphenyl)-λ4-sulfanylidene]carbamate is sourced from PubChem (CID 177448728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).